title: Coarse-grain modelling of DMPC and DOPC lipid bilayers.
abstract: Our recently developed coarse-grain model for dimyristoylphosphatidylcholine (DMPC) has been improved and extended to dioleylphosphatidylcholine (DOPC), a more typical constituent of real biological membranes. Single-component DMPC and DOPC bilayers have been simulated using microsecond-long molecular dynamics. We investigated properties that are difficult or impossible to access experimentally, such as the pressure distribution, the spontaneous curvature and the diffusion pattern of individual lipid molecules. Moreover, we studied the dipole potential, a basic physical feature of paramount biological importance that cannot be currently modelled by other coarse-grain approaches. In fact, a complete representation of the system electrostatics and a realistic description of the water component make our method unique amongst the existing coarse-grain membrane models. The spontaneous permeation of water, a phenomenon out of reach of standard atomistic models, was also observed and quantified; this was possible thanks to the efficiency of our model, which is about two orders of magnitude less computationally expensive than atomic-level counterparts. Results are generally in good agreement with the literature data. Further model extensions and future applications are proposed.
authors.affiliation: School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK.
authors.forename: Mario
authors.initials: M
authors.lastname: Orsi
authors.forename: Julien
authors.initials: J
authors.lastname: Michel
authors.forename: Jonathan W
authors.initials: JW
authors.lastname: Essex
mesh_terms: D001703:Biophysics / Q000379:methods*; D004058:Diffusion; D004134:Dimyristoylphosphatidylcholine / Q000737:chemistry*; D004583:Electrons; D006860:Hydrogen Bonding; D008051:Lipid Bilayers / Q000737:chemistry*; D008055:Lipids / Q000737:chemistry; D015233:Models, Statistical; D008968:Molecular Conformation; D010713:Phosphatidylcholines / Q000737:chemistry*; D011312:Pressure; D055672:Static Electricity; D013499:Surface Properties; D014867:Water / Q000737:chemistry
chemical_list: D008051:Lipid Bilayers; D008055:Lipids; D010713:Phosphatidylcholines; D014867:Water; C017251:1,2-oleoylphosphatidylcholine; D004134:Dimyristoylphosphatidylcholine